N-[2-(dimethylamino)pentyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 536858
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NCC(N(C)C)CCC)c1ccncc1
• Canonical SMILES: CCCC(N(C)C)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H25N7/c1-5-6-14(24(2)3)11-20-17-15-12-21-25(4)18(15)23-16(22-17)13-7-9-19-10-8-13/h7-10,12,14H,5-6,11H2,1-4H3,(H,20,22,23)
• InChIKey: SXLNQBZHDUEJJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)pentyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)pentyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N~2~,N~2~-dimethyl-N~1~-(1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pentane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 18.23088
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9222177
• LogD (pH = 7.4): 0.6307288
• Log P: 2.4640179
• 摩尔折射率: 123.2304 cm^3
• 极化性: 38.896076 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.41
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7